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ASINEX-ZINC01326343

 MMsINC code: MMs00235388
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C21H23N3OS/c1-15-6-8-17(9-7-15)22-20(25)14-24-12-10-16(11-13-24)21-23-18-4-2-3-5-19(18)26-21/h2-9,16H,10-14H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=91.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -4.73202  SlogP: 4.42282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334507  Sterimol/B1: 2.12295  Sterimol/B2: 3.21595  Sterimol/B3: 3.55992
  Sterimol/B4: 7.15824  Sterimol/L: 20.9974 
 
 Surface and Volume Properties
  Accessible surface: 663.072  Positive charged surface: 425.24  Negative charged surface: 237.832  Volume: 356.875
  Hydrophobic surface: 602.189  Hydrophilic surface: 60.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00235389
ASINEX-ZINC01326343